GENERAL INFO

Title: Se_31_R_1_31_R_1_31_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488061
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2Se
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
F1 N2 1.342461
N2 F3 1.342315
N2 Se4 1.940765
Se4 N5 1.865783
N5 C10 1.360030
N5 C6 1.368226
C6 C7 1.366856
C6 H11 1.084230
C7 C8 1.448516
C7 H12 1.084717
C8 C9 1.446049
C8 H13 1.115487
C8 H14 1.115583
C9 C10 1.372962
C9 H15 1.084806
C10 H16 1.080715

Total SCF energy

Value Units
Total Energy -2902.02263905 Eh
Nuclear Repulsion 844.79898881 Eh
Electronic Energy -3746.82162785 Eh
One Electron Energy -5675.11578456 Eh
Two Electron Energy 1928.29415671 Eh
Potential Energy -5801.29089538 Eh
Kinetic Energy 2899.26825634 Eh
Virial Ratio 2.00095003
MP2 Energy -2903.1818094 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -29.48582 23.31416 -6.17166
y -0.00388 -1.06688 -1.07077
z 8.22142 -7.84127 0.38014
μ [Debye] 15.95076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2902.02263905 Eh
Dispersion correction -0.01264687 Eh
Final Single Point Energy -2903.19445627 Eh
Nuclear Repulsion 844.79898881 Eh
MP2 Energy -2903.1818094 Eh

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